2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid

C16H31NO5 — CID 140660056

IUPAC2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid
SMILESCCCCCCCCCCC(CC(=O)N(CO)CO)C(=O)O
InChIInChI=1S/C16H31NO5/c1-2-3-4-5-6-7-8-9-10-14(16(21)22)11-15(20)17(12-18)13-19/h14,18-19H,2-13H2,1H3,(H,21,22)
InChIKeyMMJHYWUEIFSPNA-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.34
Rot. Bonds14

About 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid

2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid (PubChem CID 140660056) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid.

Molecular Properties

Compound Name2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid
PubChem CID140660056
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid
SMILESCCCCCCCCCCC(CC(=O)N(CO)CO)C(=O)O
InChIInChI=1S/C16H31NO5/c1-2-3-4-5-6-7-8-9-10-14(16(21)22)11-15(20)17(12-18)13-19/h14,18-19H,2-13H2,1H3,(H,21,22)
InChIKeyMMJHYWUEIFSPNA-UHFFFAOYSA-N
XLogP2.34
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid?
The IUPAC name of 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid (CID 140660056) is 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid.
What is the SMILES notation for 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid?
The canonical SMILES for 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid is CCCCCCCCCCC(CC(=O)N(CO)CO)C(=O)O.
What is the InChIKey of 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid?
The InChIKey is MMJHYWUEIFSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5/c1-2-3-4-5-6-7-8-9-10-14(16(21)22)11-15(20)17(12-18)13-19/h14,18-19H,2-13H2,1H3,(H,21,22).
What are the key properties of 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid?
2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid has a molecular weight of 317.43 g/mol, XLogP of 2.34, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid is sourced from PubChem (CID 140660056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).